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A Combined Computational and Experimental Study of the Hydrogen-Bonded Dimers of Xanthine and Hypoxanthine

✍ Scribed by Hupp, Thomas; Sturm, Christian; Basílio Janke, Eline M.; Cabre, Montserrat Pérez; Weisz, Klaus; Engels, Bernd


Book ID
126290943
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
212 KB
Volume
109
Category
Article
ISSN
1089-5639

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A PCILO study of the nine hydrogen bonde
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The PCILO method was used for the study of the nine hydrogen bonded dimers formed by NH3, H20 and HF. According to our calculations the PCILO method reproduces well some properties of the hydrogen bond. The calculated energies and geometries are compared with available experimental data, ab initio a